Mrv1652306192123523D 74 79 0 0 0 0 999 V2000 0.9308 7.9484 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 7.2889 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6542 6.7938 -0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4963 5.5483 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6949 4.4829 0.6633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1010 5.0342 1.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 6.1219 1.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3098 3.9218 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 2.6969 0.4087 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1849 1.6412 -0.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6209 0.3647 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6854 -0.9471 -0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1235 -1.2808 -1.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2222 -2.6416 -1.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6105 -3.7847 -1.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5271 -4.1185 0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9734 -5.2351 1.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0109 -6.4575 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -4.9387 1.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3634 -4.6465 0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1343 -3.4848 -0.6053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7768 -3.5029 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -2.0862 0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3336 -1.7075 0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3844 -0.3194 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8230 0.7760 0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7560 0.9389 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 2.1283 1.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5639 3.2657 1.0383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3807 3.4152 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 8.7748 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 7.2432 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 8.3588 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 8.0473 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 6.5519 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 7.5837 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 5.8417 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 5.1517 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 5.7720 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 6.4418 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.9121 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 1.6253 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 1.8266 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 0.1952 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.8363 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -1.2528 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -0.5170 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -2.8596 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -2.5878 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -4.6749 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -3.2324 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -4.4214 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -5.3626 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -7.1586 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -4.0938 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -5.8031 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -4.4570 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -5.5635 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -3.4210 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -4.4449 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -2.6969 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -2.1533 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -1.7471 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -2.4388 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -0.0874 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -0.3625 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.0453 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 1.7638 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 1.1321 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 1.9316 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.0949 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 4.2656 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 2.5154 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 3.5665 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 21 20 1 0 0 0 0 21 15 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 29 28 1 0 0 0 0 28 9 1 0 0 0 0 21 23 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 12 13 1 0 0 0 0 23 12 1 0 0 0 0 9 8 1 0 0 0 0 5 29 1 0 0 0 0 2 7 1 0 0 0 0 23 24 1 0 0 0 0 12 11 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 21 22 1 6 0 0 0 26 11 1 0 0 0 0 19 17 1 0 0 0 0 7 6 1 0 0 0 0 9 10 1 0 0 0 0 28 26 1 0 0 0 0 11 10 1 0 0 0 0 29 30 1 0 0 0 0 5 4 1 0 0 0 0 26 27 1 6 0 0 0 19 20 1 0 0 0 0 17 18 1 0 0 0 0 17 16 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 1 0 0 0 5 8 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 2 34 1 6 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 29 71 1 6 0 0 0 28 70 1 1 0 0 0 9 41 1 1 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 17 53 1 1 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 15 50 1 6 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 23 62 1 1 0 0 0 12 45 1 6 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 11 44 1 1 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 18 54 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 M END > NP0030539 > NP-MRD > [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C1([H])[H] > InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 > GMBQZIIUCVWOCD-WWASVFFGSA-N > C27H44O3 > 416.646 > 416.329045277 > 3 > 74 > 51.29193600162655 > 1 > 1 > 0 > 0 > (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol > 4.52 > 5.332884935333334 > -7.10 > 0 > 6 > 0 > 18.2963963211217 > -1.3560752133131748 > 38.69 > 119.41590000000001 > 0 > 0 > 3.28e-05 g/l > (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol > 1 > NP0030539 > sarsasapogenin $$$$